Molecule:100840: Difference between revisions

InChI	1S/2C10H8N2.CO.ClH.F6P.Ru/c21-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2;;1-7(2,3,4,5)6;/h21-8H;;1H;;/q;;;;-1;+2/p-1
InChI-Key	QJMAHGUIKKRXBN-UHFFFAOYSA-M
SMILES	C1C=CN2[Ru+2]([C-]#[O+])([Cl-])3(N4C=CC=CC=4C4C=CC=CN=43)N3=CC=CC=C3C=2C=1.F[P-](F)(F)(F)(F)F

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	[Ru(bpy)2ClCO][PF6]
Trivialname	n/a
Exact mass	621.969794062
Molecular formula	C21H16ClF6N4OPRu
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Latest revision as of 10:13, 28 June 2024

‎

[Ru(bpy)2ClCO][PF6]

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

The molecule template was defined here: Photochemical Reduction of Carbon Dioxide to Formic Acid using Ruthenium(II)-Based Catalysts and Visible Light

Molecule is used on following pages

topic

publication

Photochemical Reduction of Carbon Dioxide to Formic Acid using Ruthenium(II)-Based Catalysts and Visible Light

investigation

Photochemical Reduction of Carbon Dioxide to Formic Acid using Ruthenium(II)-Based Catalysts and Visible Light/Table 3 - CV
Photochemical Reduction of Carbon Dioxide to Formic Acid using Ruthenium(II)-Based Catalysts and Visible Light/Table 1
Photochemical Reduction of Carbon Dioxide to Formic Acid using Ruthenium(II)-Based Catalysts and Visible Light/Table 2
Photochemical Reduction of Carbon Dioxide to Formic Acid using Ruthenium(II)-Based Catalysts and Visible Light/Optimization of concentrations
Photochemical Reduction of Carbon Dioxide to Formic Acid using Ruthenium(II)-Based Catalysts and Visible Light/CO2 reduction experiments

@@ Line 5: / Line 5: @@
 |moleculeKey=QJMAHGUIKKRXBN-UHFFFAOYSA-M
 |molOrRxn=
-     RDKit          2D
+  -INDIGO-02262411182D
-  0  0  0  0  0  0  0  0  0999 V3000
+  0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
 M  V30 COUNTS 35 39 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 C 6.02243 -3.73512 0 0
+M  V30 1 C 7.92242 -4.28512 0.0 0
-M  V30 2 C 7.49391 -3.73472 0 0
+M  V30 2 C 9.3939 -4.28472 0.0 0
-M  V30 3 C 6.75957 -3.30983 0 0
+M  V30 3 C 8.65956 -3.85983 0.0 0
-M  V30 4 N 7.49391 -4.58594 0 0
+M  V30 4 N 9.3939 -5.13594 0.0 0
-M  V30 5 C 6.02243 -4.58976 0 0
+M  V30 5 C 7.92242 -5.13976 0.0 0
-M  V30 6 C 6.76142 -5.01073 0 0
+M  V30 6 C 8.66141 -5.56073 0.0 0
-M  V30 7 C 8.2306 -3.30985 0 0
+M  V30 7 C 10.1306 -3.85985 0.0 0
-M  V30 8 C 8.96573 -2.03515 0 0
+M  V30 8 C 10.8657 -2.58515 0.0 0
-M  V30 9 C 8.23067 -2.45882 0 0
+M  V30 9 C 10.1307 -3.00882 0.0 0
-M  V30 10 C 9.70305 -2.4606 0 0
+M  V30 10 C 11.603 -3.0106 0.0 0
-M  V30 11 N 8.97082 -3.73701 0 0
+M  V30 11 N 10.8708 -4.28701 0.0 0
-M  V30 12 C 9.70482 -3.30737 0 0
+M  V30 12 C 11.6048 -3.85737 0.0 0
-M  V30 13 C 9.72498 -8.38887 0 0
+M  V30 13 C 7.94368 -6.81514 0.0 0
-M  V30 14 N 8.98851 -7.11395 0 0
+M  V30 14 N 9.41516 -6.81473 0.0 0
-M  V30 15 C 9.7236 -7.53764 0 0
+M  V30 15 C 8.68081 -6.38984 0.0 0
-M  V30 16 C 8.25207 -7.54046 0 0
+M  V30 16 C 9.41516 -7.66595 0.0 0
-M  V30 17 C 8.99315 -8.81485 0 0
+M  V30 17 C 7.94368 -7.66977 0.0 0
-M  V30 18 C 8.25347 -8.39508 0 0
+M  V30 18 C 8.68267 -8.09074 0.0 0
-M  V30 19 C 7.51517 -7.11595 0 0
+M  V30 19 C 10.1521 -8.09046 0.0 0
-M  V30 20 C 6.78082 -5.83984 0 0
+M  V30 20 C 11.6236 -8.08764 0.0 0
-M  V30 21 N 7.51517 -6.26473 0 0
+M  V30 21 N 10.8885 -7.66395 0.0 0
-M  V30 22 C 6.04369 -6.26514 0 0
+M  V30 22 C 11.625 -8.93887 0.0 0
-M  V30 23 C 6.78268 -7.54074 0 0
+M  V30 23 C 10.1535 -8.94508 0.0 0
-M  V30 24 C 6.04369 -7.11977 0 0
+M  V30 24 C 10.8931 -9.36485 0.0 0
-M  V30 25 Ru 8.96416 -5.35948 0 0 CHG=2
+M  V30 25 Ru 10.8641 -5.90948 0.0 0 CHG=2
-M  V30 26 C 10.3815 -6.07253 0 0 CHG=-1
+M  V30 26 Cl 12.2323 -4.95054 0.0 0 CHG=-1
-M  V30 27 O 11.2332 -6.5643 0 0 CHG=1
+M  V30 27 C 12.2815 -6.62253 0.0 0 CHG=-1
-M  V30 28 F 11.9741 -3.90053 0 0
+M  V30 28 O 13.1332 -7.1143 0.0 0 CHG=1
-M  V30 29 P 12.8258 -3.40877 0 0 CHG=-1
+M  V30 29 F 13.8741 -4.45053 0.0 0
-M  V30 30 F 13.6776 -3.90053 0 0
+M  V30 30 P 14.7258 -3.95877 0.0 0 CHG=-1
-M  V30 31 F 12.8258 -2.42524 0 0
+M  V30 31 F 15.5776 -4.45053 0.0 0
-M  V30 32 F 11.9741 -2.91701 0 0
+M  V30 32 F 14.7258 -2.97524 0.0 0
-M  V30 33 F 13.6776 -2.91701 0 0
+M  V30 33 F 13.8741 -3.46701 0.0 0
-M  V30 34 F 12.8258 -4.3923 0 0
+M  V30 34 F 15.5776 -3.46701 0.0 0
-M  V30 35 Cl 10.3323 -4.40054 0 0 CHG=-1
+M  V30 35 F 14.7258 -4.9423 0.0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
-M  V30 1 4 3 1
+M  V30 1 2 3 1
-M  V30 2 4 4 2
+M  V30 2 2 4 2
-M  V30 3 4 1 5
+M  V30 3 1 1 5
-M  V30 4 4 2 3
+M  V30 4 1 2 3
-M  V30 5 4 5 6
+M  V30 5 2 5 6
-M  V30 6 4 6 4
+M  V30 6 1 6 4
 M  V30 7 1 2 7
-M  V30 8 4 9 7
+M  V30 8 2 9 7
-M  V30 9 4 10 8
+M  V30 9 2 10 8
-M  V30 10 4 7 11
+M  V30 10 1 7 11
-M  V30 11 4 8 9
+M  V30 11 1 8 9
-M  V30 12 4 11 12
+M  V30 12 2 11 12
-M  V30 13 4 12 10
+M  V30 13 1 12 10
-M  V30 14 4 15 13
+M  V30 14 2 15 13
-M  V30 15 4 16 14
+M  V30 15 2 16 14
-M  V30 16 4 13 17
+M  V30 16 1 13 17
-M  V30 17 4 14 15
+M  V30 17 1 14 15
-M  V30 18 4 17 18
+M  V30 18 2 17 18
-M  V30 19 4 18 16
+M  V30 19 1 18 16
 M  V30 20 1 16 19
-M  V30 21 4 21 19
+M  V30 21 2 21 19
-M  V30 22 4 22 20
+M  V30 22 2 22 20
-M  V30 23 4 19 23
+M  V30 23 1 19 23
-M  V30 24 4 20 21
+M  V30 24 1 20 21
-M  V30 25 4 23 24
+M  V30 25 2 23 24
-M  V30 26 4 24 22
+M  V30 26 1 24 22
 M  V30 27 10 11 25
 M  V30 28 10 25 21
@@ Line 79: / Line 79: @@
 M  V30 30 10 25 4
 M  V30 31 10 25 26
-M  V30 32 3 26 27
+M  V30 32 10 25 27
-M  V30 33 1 28 29
+M  V30 33 3 27 28
 M  V30 34 1 29 30
-M  V30 35 1 29 31
+M  V30 35 1 30 31
-M  V30 36 1 29 32
+M  V30 36 1 30 32
-M  V30 37 1 29 33
+M  V30 37 1 30 33
-M  V30 38 1 29 34
+M  V30 38 1 30 34
-M  V30 39 10 25 35
+M  V30 39 1 30 35
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=F[P-](F)(F)(F)(F)F.[O+]#[C-]~[Ru+2]12(~[Cl-])(~n3ccccc3-c3ccccn~13)~n1ccccc1-c1ccccn~21
+|smiles=C1C=CN2[Ru+2]([C-]#[O+])([Cl-])3(N4C=CC=CC=4C4C=CC=CN=43)N3=CC=CC=C3C=2C=1.F[P-](F)(F)(F)(F)F
-|inchi=InChI=1S/2C10H8N2.CO.ClH.F6P.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2;;1-7(2,3,4,5)6;/h2*1-8H;;1H;;/q;;;;-1;+2/p-1
+|inchi=1S/2C10H8N2.CO.ClH.F6P.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2;;1-7(2,3,4,5)6;/h2*1-8H;;1H;;/q;;;;-1;+2/p-1
 |inchikey=QJMAHGUIKKRXBN-UHFFFAOYSA-M
 |width=200
 |height=200
 |float=none
-|parent=Molecule:100856
+|parent=
 |trivialname=
 |synonyms=
 |hasVendors=
 }}

Molecule:100840: Difference between revisions

Latest revision as of 10:13, 28 June 2024

Molecule is used on following pages

Current site

Topics